3-{1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]azetidin-3-yl}pyridine

• ChemBase编号: 756136
• 分子式: C19H20N2O
• 平均质量: 292.3749
• 单一同位素质量: 292.15756327
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)CN1CC(C1)c1cnccc1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)CN1CC(C1)c1cccnc1
• InChI: InChI=1S/C19H20N2O/c1-13-5-6-18-17(8-13)14(2)19(22-18)12-21-10-16(11-21)15-4-3-7-20-9-15/h3-9,16H,10-12H2,1-2H3
• InChIKey: OFDLXMFGDMWCLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]azetidin-3-yl}pyridine
• IUPAC传统名: 3-{1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]azetidin-3-yl}pyridine
• 别名: 3-{1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-3-azetidinyl}pyridine

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 3.15
• LOG S: -1.72
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3

JChem

• LogD (pH = 5.5): 0.45857614
• LogD (pH = 7.4): 2.228635
• Log P: 3.3044999
• 摩尔折射率: 88.6526 cm^3
• 极化性: 35.065334 Å^3
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0